Just-In-Time Workflow Management for DUNE
The poster describes the justIN workflow management system funded by the UK for DUNE and now used for all DUNE centrally managed data processing and simulation
McNab, Andrew [CERN]↗
SEARCH · Engineering Papers
Results for “workflow systems”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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geoPFA: A Python-Based Open-Source Software for 3D Geothermal PFA
This work presents a novel Python-based framework, geoPFA, for conducting 3D play fairway analysis (PFA) tailored to superhot geothermal systems. The workflow has been applied to the Nesjavellir field in Iceland, a candidate site for the third Iceland Deep Drilling Project's superhot production scenarios. This application demonstrates the value of modular, transparent, and extensible workflows for integrating geological, geophysical, and simulation-derived datasets in high-enthalpy environments. Preliminary results indicate favorable zones consistent with known hydrothermal activity. The geoPFA library will soon be publicly available, offering a scalable and reproducible approach to geothermal exploration across varied geological contexts.
15 GEOTHERMAL ENERGY↗
RTN-098: Target-of-Opportunity Operations During the Science Verification Surveys
We describe the technical implementation of the Rubin Target-of-Opportunity system, the workflow during the early commissioning and science verification period, the responses to real and mock alerts, and lessons learned.
79 ASTRONOMY AND ASTROPHYSICS↗
Exploration Technologies for Operations
Although the International Space Station (ISS) assembly has been completed, the Operations support teams continue to seek more efficient and effective ways to prepare for and conduct the ISS operations and future exploration missions beyond low earth orbit. This search for improvement has led to a significant collaboration between the NASA research and advanced software development community at NASA Ames Research Center and the Mission Operations community at NASA Johnson Space Center. Since 2001, NASA Ames Research Center has been developing and applying its advanced intelligent systems and human systems integration research to mission operations tools for several of the unmanned Mars missions operations. Since 2006, NASA Ames Research Center has also been developing and applying its advanced intelligent systems and human systems integration research to mission operations tools for manned operations support with the Mission Operations Directorate at NASA Johnson Space Center. This paper discusses the completion of the development and deployment of a variety of intelligent and human systems technologies adopted for manned mission operations. The technologies associated with the projects include advanced software systems for operations and human-centered computing. Human-centered computing looks to the processes and procedures that people do to perform any given job, then attempts to identify opportunities to improve these processes and procedures. In particular, for mission operations, improvements are quantified by specifically identifying how a tool can increase a persons efficiency, enhance a persons functional capability, andor improve the assurance of a persons decisions. The Ames development team has collaborated with the Mission Operations team to identify areas of efficiencies through technology infusion applications in support of the Plan, Train, and Fly activities of human-spaceflight mission operations. The specific applications discussed in this paper are in the areas of mission planning systems, mission operations design modeling and workflow automation, advanced systems monitoring, mission control technologies, search tools, training management tools, spacecraft solar array management, spacecraft power management, and spacecraft attitude planning. We discuss these specific projects between the Ames Research Center and the Johnson Space Centers Mission Operations Directorate, and how these technologies and projects are enhancing the mission operations support for the International Space Station. We also discuss the challenges, problems, and successes associated with long-distance and multi-year development projects between the research team at Ames and the Mission Operations customers at Johnson Space center. Finally, we discuss how these technology infusion applications and underlying technologies might be used in the future to support on-board operations of the crew and spacecraft systems as human exploration expands beyond low earth orbit to destinations in the solar system where communications delays will require more on-board autonomy and planning by the crew. Longer communications delays will require that the ground mission operations support will be primarily strategic in nature, while the tactical level of planning, systems monitoring and control, and failure analysisisolationrecovery will be the responsibility of both the spacecraft autonomous systems and the crew. Our expectation is that the technologies
mission operations↗
Next Generation Workflow ? an Open Source Software System for Computational Modeling to Support Agile VVUQ.
Abstract not provided.
Orient, George Edgar↗
Visual HPC Workflows for the Analysis of System Dynamics Models
Visual analytics supported by high performance computing (HPC) accelerates and enhances the discovery, exploration, and analysis of causal patterns in complex system dynamics (SD) models. We present a suite of visualization-assisted ensemble-based techniques for hypothesis generation and testing, and for sensitivity analysis. By employing HPC to provide parallel, on-demand simulation of SD models, one can “steer” an ensemble of simulated scenarios in real time as one first formulates and then informally tests those hypotheses: this provides rapid feedback for analysts to refine their understanding of the causal relationships emergent from a model. Such understandings can be followed and augmented by rigorous application of statistical methods, namely global variance-based sensitivity analysis, Monte-Carlo filtering, adaptive regional sensitivity analysis, and self-organized maps: here timely computation relies on HPC, while effective presentation emphasizes high-dimensional multivariate data visualization. Immersive visualization in virtual 3D environments provides an excellent adjunct to the traditional 2D graphics typically used for SD models, as it generates an embodied understanding of model behavior and facilitates an active, collaborative critique of model structure and output. Finally, we summarize prospects for HPC-enabled visual analytics applied to SD modeling.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Workshop Report: 2021 International Symposium of Quantitative Codesign of Supercomputers
This report provides general information about the First International Symposium on the Quantitative Design of Supercomputers (SQCS). This new workshop was held in conjunction with Supercomputing ’21 on November 19, 2021, in St Louis Missouri. The symposium aims at combining two methodologies—collaborative codesign and data-driven analysis—to realize the potential of supercomputing more fully. We refer to the design solutions that rely on intelligence from data-driven insights across applications, systems, system software, workflows, and facilities as quantitative codesign of supercomputers.
Jones, Terry↗
Workshop Report: 2022 International Symposium of Quantitative Codesign of Supercomputers
This report provides general information about the Second International Symposium on the Quantitative Design of Supercomputers (SQCS). This new workshop was held in conjunction with Supercomputing ’22 on November 13, 2022, in Dallas Texas. The symposium aims at combining two methodologies—collaborative codesign and data-driven analysis—to realize the potential of supercomputing more fully. We refer to the design solutions that rely on intelligence from data-driven insights across applications, systems, system software, workflows, and facilities as quantitative codesign of supercomputers.
Jones, Terry↗
Noise-aware optimization in nominally identical manufacturing and measuring systems for high-throughput parallel workflows
Device-to-device variability in experimental noise critically impacts reproducibility, especially in automated, high-throughput systems like additive manufacturing farms. While manageable in small labs, such variability can escalate into serious risks at larger scales, such as architectural 3D printing, where noise may cause structural or economic failures. This contribution presents a noise-aware decision-making algorithm that quantifies and models device-specific noise profiles to manage variability adaptively. It uses distributional analysis and pairwise divergence metrics with clustering to choose between single-device and robust multi-device Bayesian optimization strategies. Unlike conventional methods that assume homogeneous devices or enforce generic robustness, the proposed framework explicitly determines whether shared optimization across devices is appropriate based on the degree of inter-device noise heterogeneity. This enables improved performance, reproducibility, and efficiency. An experimental case study involving three nominally identical 3D printers (same brand, model, and close serial numbers) demonstrates reduced redundancy, lower resource usage, and improved reliability, along with improved convergence stability and solution quality through the selection of the appropriate optimization strategy based on the degree of inter-device noise heterogeneity. Overall, this framework establishes a general approach for precision- and resource-aware optimization in scalable, automated experimental platforms, demonstrated here on a representative multi-device 3D printing case study.
Schenk, Christina↗
Harmony - NASA's System for Managing Data Transformation Service Workflows at Scale
Harmony allows users to easily access and transform Earth science data. It employs services from providers across the NASA Earth Science Data and Information System (ESDIS) community, supporting jobs from a single granule to millions of granules, at no cost to users.
James Norton↗
Workflows Community Summit: Tightening the Integration between Computing Facilities and Scientific Workflows
Scientific workflows are used almost universally across science domains for solving complex and largescale computing and data analysis problems. The importance of workflows is highlighted by the fact that they have underpinned some of the most significant discoveries of the past decades. Many of these workflows have significant computational, storage, and communication demands, and thus must execute on a range of large-scale computer systems, from local clusters to public clouds and upcoming exascale HPC platforms. Managing these executions is often a significant undertaking, requiring a sophisticated and versatile software infrastructure. Historically, infrastructures for workflow execution consisted of complex, integrated systems, developed in-house by workflow practitioners with strong dependencies on a range of legacy technologies—even including sets of ad hoc scripts. Due to the increasing need to support workflows, dedicated workflow systems were developed to provide abstractions for creating, executing, and adapting workflows conveniently and efficiently while ensuring portability. While these efforts are all worthwhile individually, there are now hundreds of independent workflow systems. These workflow systems are created and used by thousands of researchers and developers, leading to a rapidly growing corpus of workflows research publications. The resulting workflow system technology landscape is fragmented, which may present significant barriers for future workflow users due to many seemingly comparable, yet usually mutually incompatible, systems that exist. In order to tackle some of the challenges described above, the DOE-funded ExaWorks and NSF-funded WorkflowsRI projects have organized in 2021 a series of events entitled the “Workflows Community Summit”. The third edition of the “Workflows Community Summit” explored workflows challenges and opportunities from the perspective of computing centers and facilities. This third summit builds on two prior summits (https://workflowsri.org/summits) that (i) established a high level vision for workflows research; and (ii) explored technical approaches for realizing that vision. The third summit brought together a small group of facilities representatives with the aim to understand how workflows are currently being used at each facility, how facilities would like to interact with workflow developers and users, how workflows fit with facility roadmaps, and what opportunities there are for tighter integration between facilities and workflows. This report documents and organizes the wealth of information provided by the participants before, during, and after the summit.
97 MATHEMATICS AND COMPUTING↗
Towards an Introspective Dynamic Model of Globally Distributed Computing Infrastructures
Large-scale scientific collaborations like ATLAS, Belle II, CMS, DUNE, and others involve hundreds of research institutes and thousands of researchers spread across the globe. These experiments generate petabytes of data, with volumes soon expected to reach exabytes. Consequently, there is a growing need for computation, including structured data processing from raw data to consumer-ready derived data, extensive Monte Carlo simulation campaigns, and a wide range of end-user analysis. To manage these computational and storage demands, centralized workflow and data management systems are implemented. However, decisions regarding data placement and payload allocation are often made disjointly and via heuristic means. A significant obstacle in adopting more effective heuristic or AI-driven solutions is the absence of a quick and reliable introspective dynamic model to evaluate and refine alternative approaches. In this study, we aim to develop such an interactive system using real-world data. By examining job execution records from the PanDA workflow management system, we have pinpointed key performance indicators such as queuing time, error rate, and the extent of remote data access. The dataset includes five months of activity. Additionally, we are creating a generative AI model to simulate time series of payloads, which incorporate visible features like category, event count, and submitting group, as well as hidden features like the total computational load—derived from existing PanDA records and computing site capabilities. These hidden features, which are not visible to job allocators, whether heuristic or AI-driven, influence factors such as queuing times and data movement.
kilic, Ozgur Ozan [Brookhaven National Laboratory ↗
A2SD: Accelerating Scientific Innovation Through Autonomous Discovery Systems
The 2025 Advancing Autonomous Scientific Discovery (A2SD) workshop convened researchers from academia, national laboratories, and industry to explore the transformative role of autonomy in scientific discovery. The workshop highlighted a convergence of artificial intelligence, robotics, and computational workflows into autonomous systems capable of accelerating the scientific process. Presentations and discussions spanned autonomous experimentation, intelligent workflow orchestration, digital twins, and agent-based systems for managing complex research ecosystems. Key challenges discussed included interoperability across heterogeneous infrastructures, near real-time data management under FAIR principles, reproducibility, and the integration of human oversight. The workshop also emphasized the need for modular software interfaces, federated learning models, and education initiatives to support a next-generation scientific workforce.
Taufer, Michela [University of Tennessee, Knoxvill↗
Quantifying the Impact of Advanced Web Platforms on High Performance Computing Usage
The deployment of Science Gateways for High Performance Computing (HPC) systems can alter long-accepted usage patterns on supercomputing systems in positive ways as an ever-increasing number of users migrate their workflows to HPC systems. Idaho National Laboratory (INL) has deployed two separate advanced web platforms, Open OnDemand and NICE DCV, for integration with HPC resources to improve web accessibility for HPC users. Researchers conducted a multi-year study on how HPC usage pat- terns changed in the presence of these platforms. This work reports the results of that study and quantifies the observed impacts, including adoption by visualization and Jupyter Notebook/Lab users, decreased job submission friction, rapid uptake of HPC by Windows users, and increased overall system utilization. The most significant impacts were observed from the deployment of Open OnDemand, and this work also identifies some best practices for Open OnDemand deployment for HPC datacenters.
97 MATHEMATICS AND COMPUTING↗
Quasi-Distributed Fiber Sensor-Based Approach for Pipeline Health Monitoring: Generating and Analyzing Physics-Based Simulation Datasets for Classification
This study presents a framework for detecting mechanical damage in pipelines, focusing on generating simulated data and sampling to emulate distributed acoustic sensing (DAS) system responses. The workflow transforms simulated ultrasonic guided wave (UGW) responses into DAS or quasi-DAS system responses to create a physically robust dataset for pipeline event classification, including welds, clips, and corrosion defects. This investigation examines the effects of sensing systems and noise on classification performance, emphasizing the importance of selecting the appropriate sensing system for a specific application. The framework shows the robustness of different sensor number deployments to experimentally relevant noise levels, demonstrating its applicability in real-world scenarios where noise is present. Overall, this study contributes to the development of a more reliable and effective method for detecting mechanical damage to pipelines by emphasizing the generation and utilization of simulated DAS system responses for pipeline classification efforts. The results on the effects of sensing systems and noise on classification performance further enhance the robustness and reliability of the framework.
36 MATERIALS SCIENCE↗
RISE: Reducing I/O Contention in Staging-based Extreme-Scale In-situ Workflows
While in-situ workflow formulations have addressed some of the data-related challenges associated with extreme-scale scientific workflows, these workflows involve complex interactions and different modes of data exchange. In the context of increasing system complexity, such workflows present significant resource management challenges, requiring complex cost-performance tradeoffs. This paper presents RISE, an intelligent staging-based data management middleware, which builds on the DataSpaces framework and performs intelligent scheduling of data management operations to reduce I/O contention. In RISE, data are always written immediately to local buffers to reduce the effect of the transfer impact upon application performance. RISE identifies applications’ data access patterns and moves data towards data consumers only when the network is expected to be idle, reducing the impact of asynchronous background data movement upon critical data read/write requests. Here, we experimentally demonstrate that RISE can take advantage of staging nodes to offload data during writes without degrading application data movement performance.
97 MATHEMATICS AND COMPUTING↗
Workflow Submit Nodes as a Service on Leadership Class Systems
DOE scientists, today, have access to high performance computing (HPC) facilities with very powerful systems that enable them to execute their computations faster, more efficiently, and at greater scales than ever before. To further their knowledge and produce new discoveries, scientists rely on workflows - sometimes very complex - that provide them with an easy way to automate, reproduce and verify their computations. However, historically, creating workflow submission environments in large HPC facilities has been cumbersome, requires expertise and many man-hours of effort due to the peculiarities, policies, and the restrictions that these systems present. In this paper we discuss the approach a large DOE facility (OLCF) is taking in order to provide containers as a service to its users. This capability is used to create Pegasus workflow management system submit nodes as a service (WSaaS) at the Oak Ridge Leadership Computing Facilities (OLCF), targeting the Summit supercomputer. This deployment builds upon the Kubernetes/Openshift cluster (Slate) that exists within OLCF’s DMZ and its automation triggers. Additionally, we evaluate our approach’s overhead and effort to deploy the solution as compared to previous solutions, such as setting up a Pegasus submission environment on OLCF’s login nodes or submitting jobs remotely via the rvGAHP.
Papadimitriou, George↗
LongBondEliminator: A Molecular Simulation Tool to Remove Ring Penetrations in Biomolecular Simulation Systems
We develop a workflow, implemented as a plugin to the molecular visualization program VMD, that can fix ring penetrations with minimal user input. LongBondEliminator, detects ring piercing artifacts by the long, strained bonds that are the local minimum energy conformation during minimization for some assembled simulation system. The LongBondEliminator tool then automatically treats regions near these long bonds using multiple biases applied through NAMD. By combining biases implemented through the collective variables module, density-based forces, and alchemical techniques in NAMD, LongBondEliminator will iteratively alleviate long bonds found within molecular simulation systems. Through three concrete examples with increasing complexity, a lignin polymer, an viral capsid assembly, and a large, highly glycosylated protein aggrecan, we demonstrate the utility for this method in eliminating ring penetrations from classical MD simulation systems. The tool is available via gitlab as a VMD plugin, and has been developed to be generically useful across a variety of biomolecular simulations.
59 BASIC BIOLOGICAL SCIENCES↗